Package: bagel (1.2.2-8)

[ Source: bagel  ]

Beregningskemipakke

BAGEL (Brilliantly Advanced General Electronic-structure Library) er en beregningskemipakke rettet mod parallelle beregninger i stor skala. Pakken specialiserer sig i meget præcise metoder og inkluderer tæthedstilpasning og relativistiske effekter for de fleste af metoderne den implementerer.

Pakken kan beregne energier og overgange for de følgende metoder:

 * Hartree-Fock (HF)
 * Density-Functional Theory (DFT)
 * Second-order Moeller-Plesset perturbation theory (MP2)
 * Complete active space SCF (CASSCF)
 * Complete active space second order perturbation theory (CASPT2)
 * Extended multistate CASPT2 (XMS-CASPT2)

Derudover kan der beregnes energier for de følgende metoder:

 * Configuration-interaction singles (CIS)
 * Full configuration-interaction (FCI)
 * Multi-state internally contracted multireference configuration-
   interaction (ic-MRCI)
 * N-electron valence-state second order perturbation theory (NEVPT2)
 * Active-space decomposition (ASD) for dimere og for flere sider via
   density matrix renormalization group (ASD-DMRG)

BAGEL kan optimere stationære geometrier og koniske kryds og beregne vibrationsfrekvenser.

BAGEL inkluderer ikke en diskgrænseflade, så beregninger skal passe ind i hukommelsen.

Other Packages Related to bagel

• dep: libblas3

  Grundlæggende reference-implementeringer til lineær algebra, delt bibliotek

  or libblas.so.3

  virtual package provided by libblas3, libblis4-openmp, libblis4-pthread, libblis4-serial, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libboost-serialization1.83.0 (>= 1.83.0)

  Serialiseringsbibliotek for C++

• dep: libc6 (>= 2.35)

  GNU C-bibliotek: Delte biblioteker
  also a virtual package provided by libc6-udeb

• dep: libgcc-s1 (>= 4.0)

  GCC støttebibliotek

• dep: liblapack3

  Bibliotek for lineære algebrarutiner 3 - delt version

  or liblapack.so.3

  virtual package provided by liblapack3, libopenblas0-openmp, libopenblas0-pthread, libopenblas0-serial

• dep: libmpich12

  Shared libraries for MPICH

• dep: libstdc++6 (>= 13.1)

  GNU Standard C++ bibliotek v3

• dep: libxc9 (>= 5.0.0)

  Library of Exchange-Correlation Functionals

Download bagel

Download for all available architectures

Architecture	Package Size	Installed Size	Files
ppc64el	35,246.5 kB	124,328.0 kB	[list of files]